NP-MRD: Showing NP-Card for Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin (NP0045689)

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Record Information

Version

2.0

Created at

2022-03-17 19:34:02 UTC

Updated at

2022-03-17 19:34:02 UTC

NP-MRD ID

NP0045689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212202D          

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M  END


  Mrv0541 02241212202D          

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    1.1295  -10.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9741  -10.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3670  -11.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920  -11.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670  -12.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920  -12.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045  -13.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3671   -7.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170  -11.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295  -12.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -7.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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 20  8  1  0  0  0  0
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  9 10  1  6  0  0  0
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  8 17  1  6  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
 11 21  1  0  0  0  0
 61 22  2  0  0  0  0
 61 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  1  0  0  0
 30 31  1  1  0  0  0
 33 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 40  1  0  0  0  0
 63 41  2  0  0  0  0
 63 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 58  1  0  0  0  0
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 47 48  1  0  0  0  0
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 52 50  2  0  0  0  0
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 51 52  1  0  0  0  0
 51 55  2  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  9 60  1  1  0  0  0
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 54 62  1  0  0  0  0
 28 63  1  6  0  0  0
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 74 83  1  0  0  0  0
 47 84  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-33(70)42-40(14-23)83-60(22-4-8-28(65)32(69)12-22)59(79)50(42)47-41(84-60)18-37(74)46-49(53(78)56(82-58(46)47)21-3-7-27(64)31(68)11-21)45-35(72)16-34(71)44-48(52(77)55(81-57(44)45)20-2-6-26(63)30(67)10-20)43-36(73)17-39-24(51(43)76)15-38(75)54(80-39)19-1-5-25(62)29(66)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49-,50+,52+,53+,54+,55+,56+,59+,60-/m0/s1

> <INCHI_KEY>
MXENSMNZEQDMKS-NPOLXKJOSA-N

> <FORMULA>
C60H48O24

> <MOLECULAR_WEIGHT>
1153.0087

> <EXACT_MASS>
1152.253552464

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
114.29283983769126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
6.231808093333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.9806630961917

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583323792626802

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217533055266256

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
289.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.291   3.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.831   3.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.601   2.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.831   1.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.291   1.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.521   2.392   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.981   2.392   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.981  -0.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.211   1.059   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.671   1.059   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.639   2.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.901   2.392   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.901  -0.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.639  -0.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.409   1.058   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.949   1.058   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.211  -1.609   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.601  -0.275   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.601   5.060   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.521  -0.275   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.410   3.726   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.300  -3.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.558  -4.638   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.356  -5.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.895  -5.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.638  -4.575   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.195  -4.510   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.693  -7.241   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.233  -7.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.992  -5.828   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.514  -5.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.796  -4.447   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.257  -4.479   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.312  -7.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.852  -7.113   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.594  -5.764   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.133  -5.732   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.614  -7.305   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.030  -8.527   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.538  -3.097   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.738 -12.191   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.968 -13.525   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.428 -13.525   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.658 -12.191   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.428 -10.857   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.676  -9.492   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.882 -12.191   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.652 -10.857   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.864  -9.492   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.652  -8.190   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.652  -5.523   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.882  -6.856   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.192  -8.190   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.962  -6.856   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.192  -5.523   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.962  -4.189   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -0.658 -14.858   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.278 -12.190   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.192 -10.857   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.503  -1.972   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.840  -3.257   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.502  -6.856   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.968 -10.857   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.418 -15.995   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.649 -14.662   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.338 -15.995   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.108 -17.329   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.648 -17.329   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.455 -18.663   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.338 -18.663   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.108 -19.996   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.685 -19.996   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.418 -21.330   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.728 -22.664   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.958 -21.330   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.648 -22.664   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.418 -23.997   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.958 -23.997   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.728 -25.331   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -0.202 -15.995   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       4.419 -13.328   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       1.338 -21.330   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.268 -22.664   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       2.108 -14.662   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   20                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6    9                                                       
CONECT    8   20    9   17                                                  
CONECT    9    7    8   10   60                                             
CONECT   10    9   12   13                                                  
CONECT   11   12   15   21                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    2                                                            
CONECT   20    5    8   61                                                  
CONECT   21   11                                                            
CONECT   22   61   23   60                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   28                                                  
CONECT   26   61   25   27                                                  
CONECT   27   26   30                                                       
CONECT   28   25   29   63                                                  
CONECT   29   28   30   39                                                  
CONECT   30   27   29   31                                                  
CONECT   31   30   33   34                                                  
CONECT   32   33   36   40                                                  
CONECT   33   31   32                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   32   35   37                                                  
CONECT   37   36                                                            
CONECT   38   24                                                            
CONECT   39   29                                                            
CONECT   40   32                                                            
CONECT   41   63   42   58                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45   47                                                  
CONECT   45   63   44   46                                                  
CONECT   46   45   49                                                       
CONECT   47   44   48   84                                                  
CONECT   48   47   49   59                                                  
CONECT   49   46   48   50                                                  
CONECT   50   49   52   53                                                  
CONECT   51   52   55                                                       
CONECT   52   50   51                                                       
CONECT   53   50   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   51   54   56                                                  
CONECT   56   55                                                            
CONECT   57   43                                                            
CONECT   58   41                                                            
CONECT   59   48                                                            
CONECT   60   22    9                                                       
CONECT   61   22   26   20                                                  
CONECT   62   54                                                            
CONECT   63   41   45   28                                                  
CONECT   64   65   68                                                       
CONECT   65   64   84   81                                                  
CONECT   66   84   67   80                                                  
CONECT   67   66   68   70                                                  
CONECT   68   64   67   69                                                  
CONECT   69   68   72                                                       
CONECT   70   67   71                                                       
CONECT   71   70   72   82                                                  
CONECT   72   69   71   73                                                  
CONECT   73   72   75   76                                                  
CONECT   74   75   78   83                                                  
CONECT   75   73   74                                                       
CONECT   76   73   77                                                       
CONECT   77   76   78                                                       
CONECT   78   74   77   79                                                  
CONECT   79   78                                                            
CONECT   80   66                                                            
CONECT   81   65                                                            
CONECT   82   71                                                            
CONECT   83   74                                                            
CONECT   84   65   66   47                                                  
MASTER        0    0    0    0    0    0    0    0   84    0  192    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin-(2b->7,4b->8)-epicatechin-(4b->8)-epicatechin-(4b->6)-catechin	Generator
Epicatechin-(2β->7,4β->8)-epicatechin-(4β->8)-epicatechin-(4β->6)-catechin	Generator

Chemical Formula

C₆₀H₄₈O₂₄

Average Mass

1153.0087 Da

Monoisotopic Mass

1152.25355 Da

IUPAC Name

(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Traditional Name

CAS Registry Number

114637-80-8

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C2O

InChI Identifier

InChI=1S/C60H48O24/c61-23-13-33(70)42-40(14-23)83-60(22-4-8-28(65)32(69)12-22)59(79)50(42)47-41(84-60)18-37(74)46-49(53(78)56(82-58(46)47)21-3-7-27(64)31(68)11-21)45-35(72)16-34(71)44-48(52(77)55(81-57(44)45)20-2-6-26(63)30(67)10-20)43-36(73)17-39-24(51(43)76)15-38(75)54(80-39)19-1-5-25(62)29(66)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49-,50+,52+,53+,54+,55+,56+,59+,60-/m0/s1

InChI Key

MXENSMNZEQDMKS-NPOLXKJOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vaccinium vitis-idaea	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

C-type proanthocyanidin
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.2	ALOGPS
logP	6.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	430.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	289.21 m³·mol⁻¹	ChemAxon
Polarizability	114.29 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001645

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin (NP0045689)

MOL for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

3D MOL for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

3D SDF for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

3D-SDF for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

PDB for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

3D PDB for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

SMILES for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

INCHI for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

Structure for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)

3D Structure for NP0045689 (Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin)